ChemSpider 2D Image | 4,4-Dimethyl-3-[(1E)-1-propenyl]-2-oxaspiro[5.5]undecane-1,5-dione | C15H22O3

4,4-Dimethyl-3-[(1E)-1-propenyl]-2-oxaspiro[5.5]undecane-1,5-dione

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID4453117

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Oxaspiro[5.5]undecane-1,5-dione, 4,4-dimethyl-3-[(1E)-1-propen-1-yl]- [ACD/Index Name]
4,4-Dimethyl-3-[(1E)-1-propen-1-yl]-2-oxaspiro[5.5]undecan-1,5-dion [German] [ACD/IUPAC Name]
4,4-Dimethyl-3-[(1E)-1-propen-1-yl]-2-oxaspiro[5.5]undecane-1,5-dione [ACD/IUPAC Name]
4,4-Diméthyl-3-[(1E)-1-propén-1-yl]-2-oxaspiro[5.5]undécane-1,5-dione [French] [ACD/IUPAC Name]
4,4-Dimethyl-3-[(1E)-1-propenyl]-2-oxaspiro[5.5]undecane-1,5-dione
2,2-DIMETHYL-3-[(E)-PROP-1-ENYL]-4-OXASPIRO[5.5]UNDECANE-1,5-DIONE
2-Oxaspiro[5.5]undecane-1,5-dione, 4,4-dimethyl-3-(1-propenyl)-
3-((1E)prop-1-enyl)-2,2-dimethyl-4-oxaspiro[5.5]undecane-1,5-dione
4,4-dimethyl-3-[(1E)-prop-1-en-1-yl]-2-oxaspiro[5.5]undecane-1,5-dione
4,4-Dimethyl-3-propenyl-2-oxa-spiro[5.5]undecane-1,5-dione

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2269/0095617 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 401.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 177.6±28.8 °C
Index of Refraction: 1.505
Molar Refractivity: 69.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.80
ACD/KOC (pH 5.5): 978.87
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.80
ACD/KOC (pH 7.4): 978.87
Polar Surface Area: 43 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 233.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-006  (Modified Grain method)
    Subcooled liquid VP: 3.29E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.737
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.969E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -4.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4415
   Biowin2 (Non-Linear Model)     :   0.4095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6888
   Biowin6 (MITI Non-Linear Model):   0.6329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9988
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00439 Pa (3.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  0.000297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0241 
       Mackay model           :  0.0519 
       Octanol/air (Koa) model:  0.0232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9023 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.5023 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.548 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.418 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  362.2
      Log Koc:  2.559 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.558 (BCF = 361.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2702  hours   (112.6 days)
    Half-Life from Model Lake : 2.961E+004  hours   (1234 days)

 Removal In Wastewater Treatment:
    Total removal:              41.53  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0517          1.26         1000       
   Water     16.3            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  6.58            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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